LAMMPS (18 Feb 2013)
Processor partition = 0
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
#   mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd

#log             none

units           metal

atom_style      atomic
atom_modify     map array
boundary        p p p
atom_modify	sort 0 0.0

# temperature

variable t equal 1800.0

# coordination number cutoff

variable r equal 2.835

# minimization parameters

variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1

# diamond unit cell

variable a equal 5.431
lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
lattice         custom 5.4310000000000000497                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431

region          myreg block     0 4                                 0 4                                 0 4
create_box      1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region myreg
Created 512 atoms

mass            1       28.06

group Si type 1
512 atoms in group Si

velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian

# make a vacancy

group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511

pair_style      sw
pair_coeff * * Si.sw Si

thermo          10

fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1

timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes

# equilibrate

run             100
Memory usage per processor = 2.0318 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    1802.5039    -2211.666            0   -2092.8401    12351.692 
      10    996.01982   -2158.3093            0    -2092.649    14285.475 
      20    590.09928   -2131.1531            0   -2092.2521    12113.964 
      30      1033.01   -2159.2522            0   -2091.1534    6860.4116 
      40    724.76581    -2137.281            0   -2089.5025    5999.4372 
      50    489.66604   -2120.8082            0   -2088.5281    6403.4234 
      60    960.70653   -2150.7394            0    -2087.407     5687.324 
      70    908.41498   -2145.7665            0   -2085.8813    8220.9655 
      80    796.82286   -2137.1227            0   -2084.5941    11307.153 
      90    1245.9045   -2164.9841            0   -2082.8507    11282.071 
     100    1083.0647   -2152.0805            0    -2080.682    12015.018 
Loop time of 0.199255 on 1 procs for 100 steps with 511 atoms

Pair  time (%) = 0.19512 (97.9246)
Neigh time (%) = 0.00134087 (0.67294)
Comm  time (%) = 0.000883102 (0.443202)
Outpt time (%) = 7.98702e-05 (0.0400844)
Other time (%) = 0.00183153 (0.91919)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
Dangerous builds = 0

# only output atoms near vacancy

compute coord all coord/atom $r
compute coord all coord/atom 2.8349999999999999645

#dump events all custom 1 dump.prd id type x y z
#dump_modify events thresh c_coord != 4

compute  patom all pe/atom
compute  pe all reduce sum c_patom
compute  satom all stress/atom
compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)

thermo_style custom step temp pe c_pe press v_press

compute         1 all event/displace 0.5

prd  2000 100 10 10 100 1 54985 temp $t      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1083.0647   -2211.0684   -2211.0684    7372.2593   -7372.2593 
     119    1083.0647   -2211.6557   -2211.6557    7411.1722   -7411.1722 
Loop time of 0.054491 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1453.2509   -2126.4979   -2126.4979    16449.583   -16449.583 
     120    1640.3958   -2113.5727   -2113.5727    18469.616   -18469.616 
     130    1765.8167   -2109.1554   -2109.1554    19438.152   -19438.152 
     140    1727.5983   -2102.4557   -2102.4557    18703.763   -18703.763 
     150    1873.8652   -2105.5049   -2105.5049    18700.015   -18700.015 
     160    1740.1521   -2099.9445   -2099.9445    17850.695   -17850.695 
     170    1854.5372   -2101.9702   -2101.9702    17723.367   -17723.367 
     180    1788.5252   -2099.7644   -2099.7644    17796.757   -17796.757 
     190    1782.0313   -2097.2111   -2097.2111    17085.932   -17085.932 
     200    1761.1774   -2093.3215   -2093.3215    16509.756   -16509.756 
Loop time of 0.218751 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100    1761.1774   -2093.3215   -2093.3215    16509.756   -16509.756 
     110    1739.6511   -2090.6077   -2090.6077     15948.63    -15948.63 
     120    1712.9864   -2087.5346   -2087.5346    16028.758   -16028.758 
     130     1632.023   -2080.8455   -2080.8455    16292.761   -16292.761 
     140    1733.3057   -2086.0742   -2086.0742     15090.31    -15090.31 
     150    1739.3938   -2084.9124   -2084.9124    15081.918   -15081.918 
     160    1656.2093   -2077.9071   -2077.9071    16611.003   -16611.003 
     170    1734.9792   -2081.5311   -2081.5311    16511.598   -16511.598 
     180    1867.0258   -2088.5786   -2088.5786    16517.663   -16517.663 
     190    1859.2979   -2086.5014   -2086.5014    15835.134   -15835.134 
     200    1868.7353   -2085.7395   -2085.7395    15039.302   -15039.302 
Loop time of 0.226467 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     200    1868.7353   -2085.7395   -2085.7395    15039.302   -15039.302 
     216    1868.7353   -2213.2677   -2213.2677    9444.9178   -9444.9178 
Loop time of 0.0422311 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     200    1868.7353    -2083.245    -2083.245    15572.348   -15572.348 
     210    1881.8867    -2082.857    -2082.857    15333.566   -15333.566 
     220     1935.757   -2085.3056   -2085.3056    15507.872   -15507.872 
     230    1912.3683    -2082.841    -2082.841    14338.661   -14338.661 
     240    1753.2588   -2071.6079   -2071.6079    13605.421   -13605.421 
     250    1728.2117   -2069.2341   -2069.2341    12820.588   -12820.588 
     260    1835.1212   -2075.4787   -2075.4787    11970.037   -11970.037 
     270    1760.8425   -2069.7609   -2069.7609    13431.399   -13431.399 
     280    1819.1145   -2072.7978   -2072.7978    13843.416   -13843.416 
     290    1931.6502   -2079.3975   -2079.3975    14257.316   -14257.316 
     300     1991.315   -2082.6543   -2082.6543    15669.782   -15669.782 
Loop time of 0.231256 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     300     1991.315   -2082.6543   -2082.6543    15669.782   -15669.782 
     318     1991.315   -2213.2946   -2213.2946    10290.671   -10290.671 
Loop time of 0.048367 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300     1991.315   -2082.6543   -2082.6543    15669.782   -15669.782 
     310     1912.141   -2083.3513   -2083.3513    14100.457   -14100.457 
     320    1767.1362   -2080.7508   -2080.7508     13738.15    -13738.15 
     330    1893.2627   -2086.4709   -2086.4709    13308.437   -13308.437 
     340    1779.3615   -2084.7222   -2084.7222    11290.367   -11290.367 
     350    1840.5794   -2087.0052   -2087.0052    12245.306   -12245.306 
     360     1712.927   -2080.8869   -2080.8869    11630.287   -11630.287 
     370    1795.1829   -2080.1542   -2080.1542     11903.52    -11903.52 
     380    1828.9719   -2081.6588   -2081.6588    12611.779   -12611.779 
     390     1860.397   -2085.2626   -2085.2626    11645.979   -11645.979 
     400    1720.6814   -2079.6644   -2079.6644    10689.828   -10689.828 
Loop time of 0.231485 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300    1720.6814   -2079.6644   -2079.6644    10689.828   -10689.828 
     310    1717.6388   -2079.0268   -2079.0268    10581.957   -10581.957 
     320    1789.9235   -2083.2531   -2083.2531    11258.441   -11258.441 
     330    1764.9794   -2081.0181   -2081.0181    11462.171   -11462.171 
     340    1726.7798   -2077.8759   -2077.8759    11685.977   -11685.977 
     350    1794.5158   -2081.6454   -2081.6454    11583.204   -11583.204 
     360      1808.19   -2081.8003   -2081.8003    12387.732   -12387.732 
     370    1858.3457   -2084.3825   -2084.3825     13197.68    -13197.68 
     380    1906.8872     -2086.92     -2086.92    13054.839   -13054.839 
     390      1848.16   -2082.5114   -2082.5114    13515.286   -13515.286 
     400    1820.8925   -2080.2663   -2080.2663     13488.79    -13488.79 
Loop time of 0.231938 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     400    1820.8925   -2080.2663   -2080.2663     13488.79    -13488.79 
     417    1820.8925   -2213.2897   -2213.2897    9117.3067   -9117.3067 
Loop time of 0.0437009 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     400    1820.8925   -2080.2663   -2080.2663     13488.79    -13488.79 
     410    1847.8771   -2081.6391   -2081.6391    12838.569   -12838.569 
     420    1782.8346   -2076.9831   -2076.9831    12294.226   -12294.226 
     430     1758.055   -2074.9742   -2074.9742    11409.107   -11409.107 
     440    1849.7159   -2080.6063   -2080.6063    11615.729   -11615.729 
     450    1869.1231    -2081.506    -2081.506    12455.826   -12455.826 
     460     1790.313   -2075.9994   -2075.9994    13049.633   -13049.633 
     470    1815.1995   -2077.3516   -2077.3516    13045.061   -13045.061 
     480    1880.6611    -2081.396    -2081.396    11970.764   -11970.764 
     490    1815.7853   -2076.9102   -2076.9102    12251.974   -12251.974 
     500    1864.8064   -2080.0034   -2080.0034    11181.614   -11181.614 
Loop time of 0.233857 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     500    1864.8064   -2080.0034   -2080.0034    11181.614   -11181.614 
     517    1864.8064   -2213.2124   -2213.2124    9411.2128   -9411.2128 
Loop time of 0.0432351 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     500    1864.8064   -2080.0034   -2080.0034    11181.614   -11181.614 
     510    1834.5308   -2077.9186   -2077.9186    12623.531   -12623.531 
     520    1821.9414   -2077.0496   -2077.0496    13905.708   -13905.708 
     530    1926.5524   -2083.9748   -2083.9748    14022.223   -14022.223 
     540    1900.0475   -2082.3932   -2082.3932    13519.516   -13519.516 
     550    1844.7474   -2079.0522   -2079.0522    13017.172   -13017.172 
     560    1851.9925   -2079.9135   -2079.9135    12830.136   -12830.136 
     570    1817.9413   -2078.1133   -2078.1133    12446.332   -12446.332 
     580    1765.4615   -2075.1011   -2075.1011    11172.734   -11172.734 
     590    1841.9645   -2080.5964   -2080.5964    11252.344   -11252.344 
     600    1832.5281   -2080.4681   -2080.4681    13212.158   -13212.158 
Loop time of 0.233282 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     600    1832.5281   -2080.4681   -2080.4681    13212.158   -13212.158 
     619    1832.5281   -2213.2705   -2213.2705    9195.2704   -9195.2704 
Loop time of 0.0451121 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     600    1832.5281   -2080.4681   -2080.4681    13212.158   -13212.158 
     610    1787.5429   -2078.0256   -2078.0256    13240.463   -13240.463 
     620    1823.7995   -2080.9486   -2080.9486    12375.051   -12375.051 
     630    1853.2062   -2083.4589   -2083.4589    12983.625   -12983.625 
     640    1834.2035    -2082.851    -2082.851     13067.13    -13067.13 
     650    1789.0195   -2080.5378   -2080.5378    12947.796   -12947.796 
     660    1805.2876   -2082.2756   -2082.2756    12528.317   -12528.317 
     670    1839.5253   -2085.2087   -2085.2087    12508.998   -12508.998 
     680     1819.135   -2084.6004   -2084.6004    12615.631   -12615.631 
     690    1742.0477   -2080.2199   -2080.2199    12867.541   -12867.541 
     700     1771.846   -2082.8491   -2082.8491    11627.605   -11627.605 
Loop time of 0.232503 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     700     1771.846   -2082.8491   -2082.8491    11627.605   -11627.605 
     716     1771.846   -2213.2414   -2213.2414    8780.9495   -8780.9495 
Loop time of 0.036931 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     700     1771.846   -2088.3939   -2088.3939    12152.346   -12152.346 
     710    1762.7562   -2088.4048   -2088.4048    11588.828   -11588.828 
     720     1677.307   -2083.3065   -2083.3065    10323.038   -10323.038 
     730    1638.8947   -2081.1322   -2081.1322    10662.708   -10662.708 
     740    1733.4188   -2087.5736   -2087.5736    11190.078   -11190.078 
     750     1745.235   -2088.4473   -2088.4473    12275.541   -12275.541 
     760     1799.948    -2092.108    -2092.108     13287.26    -13287.26 
     770    1805.9054   -2092.5319   -2092.5319    14221.436   -14221.436 
     780    1802.4038   -2092.3583   -2092.3583    13453.411   -13453.411 
     790    1728.5017   -2087.5173   -2087.5173    12749.412   -12749.412 
     800    1695.7727   -2085.3213   -2085.3213      12245.9     -12245.9 
Loop time of 0.230922 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     800    1695.7727   -2085.3213   -2085.3213      12245.9     -12245.9 
     817    1695.7727   -2213.2643   -2213.2643    8256.0666   -8256.0666 
Loop time of 0.0461409 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800    1695.7727   -2085.3213   -2085.3213      12245.9     -12245.9 
     810    1723.8878   -2077.4775   -2077.4775    14056.576   -14056.576 
     820    1819.4569   -2078.5591   -2078.5591    14126.224   -14126.224 
     830     1857.684   -2082.1666   -2082.1666    13988.119   -13988.119 
     840    1817.2451   -2083.1231   -2083.1231     13507.31    -13507.31 
     850    1801.7367   -2083.0485   -2083.0485    13398.987   -13398.987 
     860    1800.2129   -2082.8677   -2082.8677    13538.068   -13538.068 
     870    1829.4598   -2084.6232   -2084.6232    13353.506   -13353.506 
     880    1713.8058   -2078.7287   -2078.7287    12668.351   -12668.351 
     890    1801.1051   -2078.5303   -2078.5303    12620.955   -12620.955 
     900     1878.837   -2083.4562   -2083.4562    12162.469   -12162.469 
Loop time of 0.232426 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800     1878.837   -2083.4562   -2083.4562    12162.469   -12162.469 
     810    1875.9494    -2083.067    -2083.067    12404.086   -12404.086 
     820    1765.2324   -2075.6435   -2075.6435    12708.749   -12708.749 
     830    1805.1712   -2078.1447   -2078.1447    12187.198   -12187.198 
     840    1899.9714   -2084.2726   -2084.2726    12555.644   -12555.644 
     850    1823.6926   -2079.2062   -2079.2062    12933.086   -12933.086 
     860    1809.2646   -2078.2623   -2078.2623    11742.131   -11742.131 
     870    1909.7967   -2084.9627   -2084.9627    11229.754   -11229.754 
     880    1764.4244   -2075.5143   -2075.5143    11457.095   -11457.095 
     890    1771.6808   -2076.1399   -2076.1399    11453.854   -11453.854 
     900    1865.5698   -2082.4582   -2082.4582    11659.558   -11659.558 
Loop time of 0.234094 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     900    1865.5698   -2082.4582   -2082.4582    11659.558   -11659.558 
     919    1865.5698   -2213.3124   -2213.3124    9426.4803   -9426.4803 
Loop time of 0.049902 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     900    1865.5698   -2081.8053   -2081.8053    13628.128   -13628.128 
     910    1841.8133   -2080.4515   -2080.4515      13654.3     -13654.3 
     920    1749.7144   -2074.6188   -2074.6188    12839.204   -12839.204 
     930    1821.6017   -2079.6013   -2079.6013    12167.782   -12167.782 
     940    1780.9248   -2077.1578   -2077.1578    12235.554   -12235.554 
     950    1762.8345   -2076.2012   -2076.2012    11833.919   -11833.919 
     960     1806.203   -2079.2727   -2079.2727    12022.387   -12022.387 
     970    1804.2459   -2079.3716   -2079.3716    12365.406   -12365.406 
     980    1761.8387   -2076.7964   -2076.7964    12458.703   -12458.703 
     990    1836.2958   -2081.9304   -2081.9304    12598.164   -12598.164 
    1000    1865.0257   -2084.1008   -2084.1008    13918.459   -13918.459 
Loop time of 0.232142 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1000    1865.0257   -2084.1008   -2084.1008    13918.459   -13918.459 
    1017    1865.0257   -2213.2668   -2213.2668     9416.317    -9416.317 
Loop time of 0.044035 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000    1865.0257   -2084.1008   -2084.1008    13918.459   -13918.459 
    1010     1761.782   -2083.3408   -2083.3408    12613.089   -12613.089 
    1020    1770.1696   -2081.6751   -2081.6751    12434.518   -12434.518 
    1030    1768.5769   -2079.8994   -2079.8994    12854.085   -12854.085 
    1040    1792.1357   -2079.6761   -2079.6761    12773.174   -12773.174 
    1050    1806.4749   -2080.3993   -2080.3993    13958.637   -13958.637 
    1060    1845.1324   -2083.7096   -2083.7096    13427.182   -13427.182 
    1070    1876.1853   -2089.1565   -2089.1565    12775.944   -12775.944 
    1080    1765.8044   -2087.3727   -2087.3727    12387.705   -12387.705 
    1090    1838.2298    -2090.426    -2090.426    12939.571   -12939.571 
    1100     1704.553   -2084.6714   -2084.6714    12988.172   -12988.172 
Loop time of 0.233263 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000     1704.553   -2084.6714   -2084.6714    12988.172   -12988.172 
    1010    1772.8609   -2089.6666   -2089.6666    12540.188   -12540.188 
    1020    1770.1379   -2089.9786   -2089.9786    12184.488   -12184.488 
    1030    1656.6786   -2082.9255   -2082.9255    12022.316   -12022.316 
    1040    1702.4827   -2086.2684   -2086.2684    10641.654   -10641.654 
    1050    1674.8977   -2084.6421   -2084.6421    11257.979   -11257.979 
    1060    1676.1205   -2084.7766   -2084.7766    12111.764   -12111.764 
    1070    1778.8497   -2091.4724   -2091.4724    12971.534   -12971.534 
    1080    1779.3081   -2091.3613   -2091.3613    12566.776   -12566.776 
    1090     1668.192   -2083.8243   -2083.8243    12813.326   -12813.326 
    1100    1754.5887   -2089.1711   -2089.1711    13090.818   -13090.818 
Loop time of 0.230267 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1100    1754.5887   -2089.1711   -2089.1711    13090.818   -13090.818 
    1116    1754.5887   -2213.2659   -2213.2659    8660.0106   -8660.0106 
Loop time of 0.041208 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1100    1754.5887   -2089.1711   -2089.1711    13090.818   -13090.818 
    1110    1848.3952   -2094.8662   -2094.8662    12871.151   -12871.151 
    1120    1738.0586   -2087.0603   -2087.0603    13998.616   -13998.616 
    1130    1728.3695   -2085.8036   -2085.8036    14319.362   -14319.362 
    1140     1841.826   -2092.4967   -2092.4967    13691.837   -13691.837 
    1150    1797.9782   -2088.7251   -2088.7251    13942.683   -13942.683 
    1160    1783.6033   -2086.8622   -2086.8622    13738.416   -13738.416 
    1170    1807.3027   -2087.4147   -2087.4147    13420.976   -13420.976 
    1180    1815.9792   -2086.9303   -2086.9303    12722.057   -12722.057 
    1190    1739.4179   -2080.8105   -2080.8105    12854.023   -12854.023 
    1200    1761.8697   -2081.1857   -2081.1857    12092.665   -12092.665 
Loop time of 0.227404 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1200    1761.8697   -2081.1857   -2081.1857    12092.665   -12092.665 
    1218    1761.8697   -2213.3017   -2213.3017    8713.6317   -8713.6317 
Loop time of 0.0471811 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1200    1761.8697   -2081.1857   -2081.1857    12092.665   -12092.665 
    1210    1760.7244   -2079.9528   -2079.9528    12012.593   -12012.593 
    1220    1752.9287   -2078.2871   -2078.2871    11916.806   -11916.806 
    1230    1838.3629   -2082.7918   -2082.7918    12841.149   -12841.149 
    1240    1870.3467    -2083.881    -2083.881    13974.686   -13974.686 
    1250    1781.4455   -2077.1866   -2077.1866    13743.967   -13743.967 
    1260    1829.5891   -2079.6638   -2079.6638     12847.61    -12847.61 
    1270    1859.3421   -2081.0235   -2081.0235    12227.579   -12227.579 
    1280    1778.2976   -2075.2099   -2075.2099    12092.041   -12092.041 
    1290    1802.5006   -2076.4007   -2076.4007    12166.805   -12166.805 
    1300    1858.5552   -2079.7352   -2079.7352     12469.68    -12469.68 
Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1300    1858.5552   -2079.7352   -2079.7352     12469.68    -12469.68 
    1319    1858.5552   -2213.2905   -2213.2905    9377.5263   -9377.5263 
Loop time of 0.0523369 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1300    1858.5552   -2079.7352   -2079.7352     12469.68    -12469.68 
    1310     1883.892   -2081.1414   -2081.1414    13154.969   -13154.969 
    1320    1918.1413   -2083.2747   -2083.2747    14133.403   -14133.403 
    1330    1939.2365   -2084.7147   -2084.7147    14302.027   -14302.027 
    1340    1866.4525   -2080.1222   -2080.1222    14374.257   -14374.257 
    1350    1810.4562   -2076.7079   -2076.7079    12997.156   -12997.156 
    1360    1814.6292   -2077.2746   -2077.2746    11910.098   -11910.098 
    1370    1755.1167   -2073.6137   -2073.6137    11855.888   -11855.888 
    1380    1782.5531   -2075.6399   -2075.6399     12156.35    -12156.35 
    1390    1816.7724   -2078.0849   -2078.0849    12765.305   -12765.305 
    1400    1837.2515   -2079.6383   -2079.6383    13124.564   -13124.564 
Loop time of 0.22733 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1400    1837.2515   -2079.6383   -2079.6383    13124.564   -13124.564 
    1418    1837.2515   -2213.2909   -2213.2909    9231.4256   -9231.4256 
Loop time of 0.045197 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1400    1837.2515   -2083.1407   -2083.1407    12986.943   -12986.943 
    1410     1822.713   -2082.4248   -2082.4248    14004.789   -14004.789 
    1420    1832.5229   -2083.3398   -2083.3398     15470.52    -15470.52 
    1430    1914.5807   -2089.0996   -2089.0996    15354.125   -15354.125 
    1440    1857.9286   -2085.8454   -2085.8454    13988.104   -13988.104 
    1450    1754.4226   -2079.5406   -2079.5406    13819.892   -13819.892 
    1460     1818.444   -2084.2673   -2084.2673    12996.924   -12996.924 
    1470    1825.4699   -2085.2741   -2085.2741    12289.466   -12289.466 
    1480    1723.4843   -2079.0743   -2079.0743     12726.17    -12726.17 
    1490    1818.4232   -2085.8377   -2085.8377    12243.424   -12243.424 
    1500    1808.3404   -2085.6948   -2085.6948     11928.53    -11928.53 
Loop time of 0.229424 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1500    1808.3404   -2085.6948   -2085.6948     11928.53    -11928.53 
    1519    1808.3404    -2213.302    -2213.302    9037.7704   -9037.7704 
Loop time of 0.05199 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1500    1808.3404   -2088.1491   -2088.1491    13315.668   -13315.668 
    1510    1935.1323   -2097.1896   -2097.1896    13464.858   -13464.858 
    1520    1678.3356   -2081.0029   -2081.0029    13813.289   -13813.289 
    1530    1740.6495   -2085.7701   -2085.7701    12852.328   -12852.328 
    1540    1858.7458   -2094.2425   -2094.2425     11105.92    -11105.92 
    1550    1599.0288   -2077.7804   -2077.7804    10438.389   -10438.389 
    1560     1555.965   -2075.3756   -2075.3756    11066.476   -11066.476 
    1570    1782.1645   -2090.5618   -2090.5618     11513.89    -11513.89 
    1580    1639.6945   -2081.3242   -2081.3242    13028.031   -13028.031 
    1590    1706.6709   -2085.7625   -2085.7625     13989.78    -13989.78 
    1600    2022.0741   -2106.5216   -2106.5216    14373.472   -14373.472 
Loop time of 0.228021 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1600    2022.0741   -2106.5216   -2106.5216    14373.472   -14373.472 
    1617    2022.0741   -2213.2036   -2213.2036    10476.808   -10476.808 
Loop time of 0.0426509 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600    2022.0741   -2106.5216   -2106.5216    14373.472   -14373.472 
    1610    1709.9018   -2082.1738   -2082.1738    11779.399   -11779.399 
    1620    1843.2806   -2085.0227   -2085.0227    12079.368   -12079.368 
    1630    1781.7944   -2083.8272   -2083.8272    11339.308   -11339.308 
    1640    1858.9199   -2087.7445   -2087.7445    11680.172   -11680.172 
    1650    1676.4808   -2079.6354   -2079.6354    10807.862   -10807.862 
    1660    1784.4381   -2078.5909   -2078.5909    10825.528   -10825.528 
    1670    1797.7974   -2078.4044   -2078.4044    11402.613   -11402.613 
    1680    1832.5315   -2080.5079   -2080.5079    12031.263   -12031.263 
    1690    1859.9425   -2084.4511   -2084.4511    12027.239   -12027.239 
    1700    1746.6608   -2080.9402   -2080.9402    11194.592   -11194.592 
Loop time of 0.227506 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600    1746.6608   -2080.9402   -2080.9402    11194.592   -11194.592 
    1610    1719.0554    -2079.054    -2079.054    11178.847   -11178.847 
    1620     1785.874   -2083.3136   -2083.3136    11151.584   -11151.584 
    1630     1709.212   -2078.0262   -2078.0262    11909.487   -11909.487 
    1640     1724.909   -2078.7337   -2078.7337    12338.207   -12338.207 
    1650    1851.0445   -2086.6016   -2086.6016    13182.101   -13182.101 
    1660    1877.9938   -2087.9289   -2087.9289     13545.96    -13545.96 
    1670    1859.7098   -2086.3587   -2086.3587    13586.735   -13586.735 
    1680    1856.0077   -2085.8266   -2085.8266    13326.439   -13326.439 
    1690    1852.5537   -2085.3781   -2085.3781    12829.132   -12829.132 
    1700    1781.9012   -2080.5479   -2080.5479    11799.182   -11799.182 
Loop time of 0.23015 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1700    1781.9012   -2080.5479   -2080.5479    11799.182   -11799.182 
    1719    1781.9012   -2213.2828   -2213.2828    8850.0906   -8850.0906 
Loop time of 0.0428729 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1700    1781.9012   -2080.5479   -2080.5479    11799.182   -11799.182 
    1710    1744.9008   -2077.9268   -2077.9268    11732.091   -11732.091 
    1720    1752.0816   -2078.1361   -2078.1361    11741.531   -11741.531 
    1730    1828.2888    -2082.842    -2082.842    11720.773   -11720.773 
    1740    1786.3351   -2079.7361   -2079.7361    12450.459   -12450.459 
    1750    1778.8339   -2078.8936   -2078.8936    13103.956   -13103.956 
    1760    1869.5607   -2084.4952   -2084.4952    13328.105   -13328.105 
    1770    1901.6696   -2086.2777   -2086.2777      13723.6     -13723.6 
    1780    1863.4556   -2083.5556   -2083.5556    14468.139   -14468.139 
    1790    1783.3884   -2078.1381   -2078.1381    14221.764   -14221.764 
    1800    1808.5452   -2079.6622   -2079.6622    12177.545   -12177.545 
Loop time of 0.228004 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1800    1808.5452   -2079.6622   -2079.6622    12177.545   -12177.545 
    1819    1808.5452    -2213.309    -2213.309    9036.9782   -9036.9782 
Loop time of 0.0528128 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1800    1808.5452   -2076.1141   -2076.1141     12641.91    -12641.91 
    1810    1782.0254   -2074.2029   -2074.2029    11987.656   -11987.656 
    1820    1834.1279   -2077.4569   -2077.4569    11478.352   -11478.352 
    1830    1791.6785   -2074.4904   -2074.4904    11268.276   -11268.276 
    1840    1710.0109    -2068.909    -2068.909    10673.193   -10673.193 
    1850    1793.8245   -2074.1497   -2074.1497    11497.954   -11497.954 
    1860    1876.3222   -2079.2504   -2079.2504    12338.777   -12338.777 
    1870    1854.3831   -2077.5204   -2077.5204    13414.981   -13414.981 
    1880    1873.4141   -2078.5705   -2078.5705    13586.534   -13586.534 
    1890    1905.1875   -2080.5343   -2080.5343    13730.745   -13730.745 
    1900    1928.0686   -2082.0735   -2082.0735    13195.816   -13195.816 
Loop time of 0.229921 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1900    1928.0686   -2082.0735   -2082.0735    13195.816   -13195.816 
    1920    1928.0686   -2213.2849   -2213.2849    9852.9888   -9852.9888 
Loop time of 0.0549979 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900    1928.0686   -2082.0735   -2082.0735    13195.816   -13195.816 
    1910      1792.83   -2084.9923   -2084.9923    14194.264   -14194.264 
    1920    1848.1085   -2088.3062   -2088.3062    14021.427   -14021.427 
    1930    1801.6152   -2088.6097   -2088.6097    12402.211   -12402.211 
    1940    1728.0714   -2084.0635   -2084.0635    12172.687   -12172.687 
    1950    1873.5978   -2089.1424   -2089.1424     12450.15    -12450.15 
    1960    1750.3387     -2086.13     -2086.13    11887.665   -11887.665 
    1970    1810.8301   -2087.1529   -2087.1529    12874.661   -12874.661 
    1980    1698.2365     -2080.73     -2080.73    12126.298   -12126.298 
    1990    1825.6087   -2082.7204   -2082.7204    12862.535   -12862.535 
    2000     1743.674   -2079.3142   -2079.3142     12724.32    -12724.32 
Loop time of 0.226812 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900     1743.674   -2079.3142   -2079.3142     12724.32    -12724.32 
    1910    1792.7661   -2082.8528   -2082.8528    12367.878   -12367.878 
    1920    1800.2311   -2083.6545   -2083.6545    11883.087   -11883.087 
    1930    1804.2647   -2084.2645   -2084.2645    12020.625   -12020.625 
    1940    1854.7421   -2088.0162   -2088.0162    12265.553   -12265.553 
    1950    1748.1756   -2081.4807   -2081.4807    12398.959   -12398.959 
    1960    1715.3022   -2079.7847   -2079.7847    11986.482   -11986.482 
    1970    1809.2371   -2086.4247   -2086.4247    11679.461   -11679.461 
    1980    1800.4344   -2086.3399   -2086.3399    12025.457   -12025.457 
    1990    1697.0311   -2080.0216   -2080.0216    12687.338   -12687.338 
    2000    1742.3339   -2083.4435   -2083.4435    11879.588   -11879.588 
Loop time of 0.226868 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2000    1742.3339   -2083.4435   -2083.4435    11879.588   -11879.588 
    2019    1742.3339   -2213.2888   -2213.2888    8577.2768   -8577.2768 
Loop time of 0.0516479 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2000    1742.3339   -2083.4435   -2083.4435    11879.588   -11879.588 
    2010    1819.1825   -2088.9481   -2088.9481    10969.804   -10969.804 
    2020    1688.1794   -2080.7333   -2080.7333    12075.819   -12075.819 
    2030    1742.9277   -2084.7042   -2084.7042    12353.472   -12353.472 
    2040    1852.3585   -2092.2678   -2092.2678    12215.689   -12215.689 
    2050    1752.6535   -2086.0967   -2086.0967    12274.557   -12274.557 
    2060     1678.177   -2081.5424   -2081.5424    12559.192   -12559.192 
    2070    1796.9922   -2089.6689   -2089.6689    12144.946   -12144.946 
    2080    1801.5169   -2090.2547   -2090.2547    12446.852   -12446.852 
    2090    1759.1092   -2087.7653   -2087.7653    12345.933   -12345.933 
    2100    1761.5053   -2088.2279   -2088.2279    12750.987   -12750.987 
Loop time of 0.230455 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2100    1761.5053   -2088.2279   -2088.2279    12750.987   -12750.987 
    2117    1761.5053   -2213.3069   -2213.3069    8711.9275   -8711.9275 
Loop time of 0.0469959 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2100    1761.5053   -2081.5748   -2081.5748    11355.026   -11355.026 
Loop time of 7.17835 on 1 procs for 17 steps with 511 atoms

PRD stats:
  Dephase  time (%) = 1.37024 (19.0885)
  Dynamics time (%) = 4.60404 (64.1379)
  Quench   time (%) = 0.929547 (12.9493)
  Other    time (%) = 0.0735519 (1.02463)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13354 ave 13354 max 13354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13354
Ave neighs/atom = 26.1331
Neighbor list builds = 96
Dangerous builds = 0
